N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide

C21H17N3O2S2 — CID 30849647

IUPACN-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
SMILESCSc1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1
InChIInChI=1S/C21H17N3O2S2/c1-27-16-9-5-8-15(10-16)23-18(25)11-24-13-22-19-17(12-28-20(19)21(24)26)14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,23,25)
InChIKeyCRCIXGSMKIGPPP-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.49
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide

N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 30849647) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID30849647
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
SMILESCSc1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1
InChIInChI=1S/C21H17N3O2S2/c1-27-16-9-5-8-15(10-16)23-18(25)11-24-13-22-19-17(12-28-20(19)21(24)26)14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,23,25)
InChIKeyCRCIXGSMKIGPPP-UHFFFAOYSA-N
XLogP4.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 30849651
N-(3,5-dimethoxyphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849747
N-(3-methylsulfanylphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833888
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849624
N-(3-methylsulfanylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50807178
2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 27540196
N-(4-bromophenyl)-2-[7-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499007
N-(3-methylsulfanylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785150
N-(4-butylphenyl)-2-[7-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 45499033
2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30850230
N-benzyl-2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 30850055
2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)-N-phenylacetamide
CID 50807179

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide (CID 30849647) is N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide is CSc1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is CRCIXGSMKIGPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-27-16-9-5-8-15(10-16)23-18(25)11-24-13-22-19-17(12-28-20(19)21(24)26)14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,23,25).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide?
N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 407.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 30849647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).